USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 307 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ARG N :NH3+ -110:sc= 0.102 (180deg=-0.000805) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.158 K(o=-0.16,f=-1.2) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= -0.0648 X(o=-0.065,f=-0.00055) USER MOD Single : A 22 HIS : no HD1:sc= -3.94! C(o=-3.9!,f=-4.4!) USER MOD Single : A 26 ASN : amide:sc= -0.0977 K(o=-0.098,f=-0.77) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.021) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.308 -0.208 -5.729 1.00 32.04 N ATOM 2 CA ARG A 1 1.615 -0.308 -4.450 1.00 34.10 C ATOM 3 C ARG A 1 0.167 -0.748 -4.649 1.00 63.51 C ATOM 4 O ARG A 1 -0.387 -0.620 -5.741 1.00 14.00 O ATOM 5 CB ARG A 1 1.654 1.034 -3.718 1.00 3.43 C ATOM 6 CG ARG A 1 3.044 1.431 -3.248 1.00 3.20 C ATOM 7 CD ARG A 1 2.981 2.392 -2.071 1.00 25.33 C ATOM 8 NE ARG A 1 2.521 1.733 -0.851 1.00 52.42 N ATOM 9 CZ ARG A 1 2.646 2.262 0.361 1.00 34.22 C ATOM 10 NH1 ARG A 1 3.213 3.450 0.515 1.00 43.01 N ATOM 11 NH2 ARG A 1 2.201 1.601 1.423 1.00 44.41 N ATOM 0 H1 ARG A 1 3.011 -0.971 -5.804 1.00 32.04 H new ATOM 0 H2 ARG A 1 1.620 -0.294 -6.504 1.00 32.04 H new ATOM 0 H3 ARG A 1 2.788 0.712 -5.793 1.00 32.04 H new ATOM 0 HA ARG A 1 2.126 -1.058 -3.847 1.00 34.10 H new ATOM 0 HB2 ARG A 1 1.268 1.810 -4.379 1.00 3.43 H new ATOM 0 HB3 ARG A 1 0.988 0.988 -2.857 1.00 3.43 H new ATOM 0 HG2 ARG A 1 3.601 0.539 -2.961 1.00 3.20 H new ATOM 0 HG3 ARG A 1 3.588 1.896 -4.070 1.00 3.20 H new ATOM 0 HD2 ARG A 1 3.968 2.822 -1.901 1.00 25.33 H new ATOM 0 HD3 ARG A 1 2.311 3.217 -2.312 1.00 25.33 H new ATOM 0 HE ARG A 1 2.080 0.817 -0.934 1.00 52.42 H new ATOM 0 HH11 ARG A 1 3.555 3.961 -0.299 1.00 43.01 H new ATOM 0 HH12 ARG A 1 3.307 3.853 1.447 1.00 43.01 H new ATOM 0 HH21 ARG A 1 1.763 0.687 1.308 1.00 44.41 H new ATOM 0 HH22 ARG A 1 2.297 2.007 2.354 1.00 44.41 H new ATOM 25 N CYS A 2 -0.439 -1.269 -3.587 1.00 42.23 N ATOM 26 CA CYS A 2 -1.821 -1.729 -3.644 1.00 62.53 C ATOM 27 C CYS A 2 -2.706 -0.913 -2.707 1.00 44.51 C ATOM 28 O CYS A 2 -3.092 -1.382 -1.637 1.00 3.31 O ATOM 29 CB CYS A 2 -1.902 -3.212 -3.276 1.00 63.33 C ATOM 30 SG CYS A 2 -0.737 -4.271 -4.194 1.00 2.35 S ATOM 0 H CYS A 2 0.006 -1.383 -2.676 1.00 42.23 H new ATOM 0 HA CYS A 2 -2.180 -1.594 -4.664 1.00 62.53 H new ATOM 0 HB2 CYS A 2 -1.712 -3.321 -2.208 1.00 63.33 H new ATOM 0 HB3 CYS A 2 -2.917 -3.565 -3.457 1.00 63.33 H new ATOM 35 N GLN A 3 -3.022 0.311 -3.118 1.00 52.12 N ATOM 36 CA GLN A 3 -3.861 1.193 -2.315 1.00 41.12 C ATOM 37 C GLN A 3 -5.158 1.524 -3.046 1.00 12.45 C ATOM 38 O GLN A 3 -6.249 1.222 -2.561 1.00 53.44 O ATOM 39 CB GLN A 3 -3.108 2.481 -1.979 1.00 44.42 C ATOM 40 CG GLN A 3 -2.579 2.523 -0.554 1.00 55.34 C ATOM 41 CD GLN A 3 -3.569 3.137 0.417 1.00 63.31 C ATOM 42 OE1 GLN A 3 -3.705 4.358 0.493 1.00 11.15 O ATOM 43 NE2 GLN A 3 -4.266 2.290 1.166 1.00 40.33 N ATOM 0 H GLN A 3 -2.710 0.714 -4.001 1.00 52.12 H new ATOM 0 HA GLN A 3 -4.109 0.674 -1.389 1.00 41.12 H new ATOM 0 HB2 GLN A 3 -2.274 2.595 -2.671 1.00 44.42 H new ATOM 0 HB3 GLN A 3 -3.771 3.331 -2.137 1.00 44.42 H new ATOM 0 HG2 GLN A 3 -2.338 1.511 -0.230 1.00 55.34 H new ATOM 0 HG3 GLN A 3 -1.651 3.095 -0.531 1.00 55.34 H new ATOM 0 HE21 GLN A 3 -4.120 1.285 1.069 1.00 40.33 H new ATOM 0 HE22 GLN A 3 -4.947 2.645 1.838 1.00 40.33 H new ATOM 52 N TYR A 4 -5.032 2.147 -4.212 1.00 60.21 N ATOM 53 CA TYR A 4 -6.195 2.522 -5.008 1.00 63.31 C ATOM 54 C TYR A 4 -5.840 2.596 -6.490 1.00 5.01 C ATOM 55 O TYR A 4 -4.967 3.364 -6.893 1.00 53.23 O ATOM 56 CB TYR A 4 -6.749 3.867 -4.537 1.00 11.30 C ATOM 57 CG TYR A 4 -8.039 4.263 -5.219 1.00 33.22 C ATOM 58 CD1 TYR A 4 -9.092 3.363 -5.331 1.00 54.24 C ATOM 59 CD2 TYR A 4 -8.205 5.535 -5.751 1.00 52.23 C ATOM 60 CE1 TYR A 4 -10.273 3.720 -5.954 1.00 61.32 C ATOM 61 CE2 TYR A 4 -9.383 5.901 -6.374 1.00 64.14 C ATOM 62 CZ TYR A 4 -10.413 4.990 -6.474 1.00 33.24 C ATOM 63 OH TYR A 4 -11.587 5.350 -7.095 1.00 32.22 O ATOM 0 H TYR A 4 -4.136 2.403 -4.627 1.00 60.21 H new ATOM 0 HA TYR A 4 -6.958 1.755 -4.874 1.00 63.31 H new ATOM 0 HB2 TYR A 4 -6.915 3.825 -3.461 1.00 11.30 H new ATOM 0 HB3 TYR A 4 -6.002 4.640 -4.714 1.00 11.30 H new ATOM 0 HD1 TYR A 4 -8.986 2.368 -4.924 1.00 54.24 H new ATOM 0 HD2 TYR A 4 -7.400 6.251 -5.677 1.00 52.23 H new ATOM 0 HE1 TYR A 4 -11.082 3.009 -6.033 1.00 61.32 H new ATOM 0 HE2 TYR A 4 -9.496 6.895 -6.780 1.00 64.14 H new ATOM 0 HH TYR A 4 -11.523 6.278 -7.404 1.00 32.22 H new ATOM 73 N GLY A 5 -6.524 1.791 -7.297 1.00 61.10 N ATOM 74 CA GLY A 5 -6.268 1.780 -8.725 1.00 41.15 C ATOM 75 C GLY A 5 -5.215 0.762 -9.118 1.00 53.51 C ATOM 76 O GLY A 5 -4.460 0.976 -10.066 1.00 63.22 O ATOM 0 H GLY A 5 -7.251 1.146 -6.987 1.00 61.10 H new ATOM 0 HA2 GLY A 5 -7.195 1.562 -9.255 1.00 41.15 H new ATOM 0 HA3 GLY A 5 -5.945 2.772 -9.041 1.00 41.15 H new ATOM 80 N TRP A 6 -5.164 -0.345 -8.387 1.00 73.24 N ATOM 81 CA TRP A 6 -4.195 -1.399 -8.664 1.00 24.01 C ATOM 82 C TRP A 6 -4.730 -2.759 -8.230 1.00 72.13 C ATOM 83 O TRP A 6 -4.456 -3.219 -7.122 1.00 42.31 O ATOM 84 CB TRP A 6 -2.874 -1.106 -7.950 1.00 13.35 C ATOM 85 CG TRP A 6 -2.122 0.047 -8.542 1.00 2.32 C ATOM 86 CD1 TRP A 6 -1.742 1.193 -7.903 1.00 21.11 C ATOM 87 CD2 TRP A 6 -1.660 0.166 -9.892 1.00 12.41 C ATOM 88 NE1 TRP A 6 -1.072 2.017 -8.775 1.00 1.24 N ATOM 89 CE2 TRP A 6 -1.008 1.410 -10.001 1.00 3.13 C ATOM 90 CE3 TRP A 6 -1.733 -0.657 -11.019 1.00 3.04 C ATOM 91 CZ2 TRP A 6 -0.434 1.848 -11.192 1.00 20.45 C ATOM 92 CZ3 TRP A 6 -1.163 -0.221 -12.200 1.00 30.22 C ATOM 93 CH2 TRP A 6 -0.520 1.021 -12.279 1.00 1.21 C ATOM 0 H TRP A 6 -5.782 -0.536 -7.598 1.00 73.24 H new ATOM 0 HA TRP A 6 -4.021 -1.424 -9.740 1.00 24.01 H new ATOM 0 HB2 TRP A 6 -3.076 -0.898 -6.899 1.00 13.35 H new ATOM 0 HB3 TRP A 6 -2.246 -1.996 -7.984 1.00 13.35 H new ATOM 0 HD1 TRP A 6 -1.939 1.418 -6.865 1.00 21.11 H new ATOM 0 HE1 TRP A 6 -0.685 2.933 -8.546 1.00 1.24 H new ATOM 0 HE3 TRP A 6 -2.226 -1.617 -10.968 1.00 3.04 H new ATOM 0 HZ2 TRP A 6 0.061 2.806 -11.255 1.00 20.45 H new ATOM 0 HZ3 TRP A 6 -1.214 -0.849 -13.077 1.00 30.22 H new ATOM 0 HH2 TRP A 6 -0.083 1.332 -13.217 1.00 1.21 H new ATOM 104 N GLN A 7 -5.495 -3.397 -9.111 1.00 25.45 N ATOM 105 CA GLN A 7 -6.068 -4.705 -8.817 1.00 34.24 C ATOM 106 C GLN A 7 -5.243 -5.818 -9.454 1.00 5.21 C ATOM 107 O GLN A 7 -4.154 -5.577 -9.973 1.00 43.43 O ATOM 108 CB GLN A 7 -7.513 -4.776 -9.316 1.00 5.20 C ATOM 109 CG GLN A 7 -7.630 -4.853 -10.830 1.00 23.23 C ATOM 110 CD GLN A 7 -9.067 -4.788 -11.308 1.00 22.02 C ATOM 111 OE1 GLN A 7 -9.951 -4.318 -10.591 1.00 41.33 O ATOM 112 NE2 GLN A 7 -9.308 -5.261 -12.525 1.00 50.00 N ATOM 0 H GLN A 7 -5.732 -3.030 -10.033 1.00 25.45 H new ATOM 0 HA GLN A 7 -6.056 -4.843 -7.736 1.00 34.24 H new ATOM 0 HB2 GLN A 7 -7.998 -5.648 -8.877 1.00 5.20 H new ATOM 0 HB3 GLN A 7 -8.055 -3.899 -8.962 1.00 5.20 H new ATOM 0 HG2 GLN A 7 -7.065 -4.035 -11.276 1.00 23.23 H new ATOM 0 HG3 GLN A 7 -7.177 -5.781 -11.179 1.00 23.23 H new ATOM 0 HE21 GLN A 7 -8.545 -5.641 -13.085 1.00 50.00 H new ATOM 0 HE22 GLN A 7 -10.256 -5.244 -12.900 1.00 50.00 H new ATOM 121 N GLY A 8 -5.768 -7.038 -9.410 1.00 35.22 N ATOM 122 CA GLY A 8 -5.066 -8.170 -9.986 1.00 10.10 C ATOM 123 C GLY A 8 -4.559 -9.135 -8.933 1.00 4.33 C ATOM 124 O GLY A 8 -5.039 -9.136 -7.798 1.00 45.22 O ATOM 0 H GLY A 8 -6.668 -7.263 -8.985 1.00 35.22 H new ATOM 0 HA2 GLY A 8 -5.733 -8.698 -10.668 1.00 10.10 H new ATOM 0 HA3 GLY A 8 -4.225 -7.809 -10.578 1.00 10.10 H new ATOM 128 N LEU A 9 -3.587 -9.959 -9.307 1.00 63.22 N ATOM 129 CA LEU A 9 -3.014 -10.935 -8.387 1.00 34.45 C ATOM 130 C LEU A 9 -1.864 -10.325 -7.592 1.00 33.32 C ATOM 131 O LEU A 9 -1.803 -10.456 -6.369 1.00 70.20 O ATOM 132 CB LEU A 9 -2.523 -12.164 -9.155 1.00 14.41 C ATOM 133 CG LEU A 9 -2.072 -13.351 -8.304 1.00 71.31 C ATOM 134 CD1 LEU A 9 -3.272 -14.052 -7.686 1.00 71.14 C ATOM 135 CD2 LEU A 9 -1.255 -14.326 -9.140 1.00 2.13 C ATOM 0 H LEU A 9 -3.179 -9.971 -10.242 1.00 63.22 H new ATOM 0 HA LEU A 9 -3.793 -11.239 -7.688 1.00 34.45 H new ATOM 0 HB2 LEU A 9 -3.323 -12.499 -9.815 1.00 14.41 H new ATOM 0 HB3 LEU A 9 -1.691 -11.862 -9.791 1.00 14.41 H new ATOM 0 HG LEU A 9 -1.441 -12.977 -7.498 1.00 71.31 H new ATOM 0 HD11 LEU A 9 -2.931 -14.894 -7.084 1.00 71.14 H new ATOM 0 HD12 LEU A 9 -3.817 -13.351 -7.054 1.00 71.14 H new ATOM 0 HD13 LEU A 9 -3.929 -14.414 -8.477 1.00 71.14 H new ATOM 0 HD21 LEU A 9 -0.942 -15.165 -8.518 1.00 2.13 H new ATOM 0 HD22 LEU A 9 -1.862 -14.694 -9.967 1.00 2.13 H new ATOM 0 HD23 LEU A 9 -0.375 -13.818 -9.534 1.00 2.13 H new ATOM 147 N TYR A 10 -0.956 -9.657 -8.294 1.00 31.01 N ATOM 148 CA TYR A 10 0.192 -9.026 -7.654 1.00 64.51 C ATOM 149 C TYR A 10 0.222 -7.528 -7.942 1.00 32.53 C ATOM 150 O TYR A 10 1.282 -6.903 -7.932 1.00 4.23 O ATOM 151 CB TYR A 10 1.491 -9.675 -8.136 1.00 60.20 C ATOM 152 CG TYR A 10 1.853 -10.937 -7.385 1.00 54.13 C ATOM 153 CD1 TYR A 10 1.121 -12.106 -7.559 1.00 1.52 C ATOM 154 CD2 TYR A 10 2.925 -10.960 -6.502 1.00 34.41 C ATOM 155 CE1 TYR A 10 1.447 -13.261 -6.875 1.00 1.54 C ATOM 156 CE2 TYR A 10 3.259 -12.111 -5.815 1.00 32.14 C ATOM 157 CZ TYR A 10 2.517 -13.258 -6.004 1.00 60.41 C ATOM 158 OH TYR A 10 2.846 -14.406 -5.320 1.00 72.42 O ATOM 0 H TYR A 10 -0.993 -9.538 -9.306 1.00 31.01 H new ATOM 0 HA TYR A 10 0.099 -9.169 -6.577 1.00 64.51 H new ATOM 0 HB2 TYR A 10 1.399 -9.907 -9.197 1.00 60.20 H new ATOM 0 HB3 TYR A 10 2.305 -8.957 -8.036 1.00 60.20 H new ATOM 0 HD1 TYR A 10 0.283 -12.111 -8.241 1.00 1.52 H new ATOM 0 HD2 TYR A 10 3.507 -10.063 -6.350 1.00 34.41 H new ATOM 0 HE1 TYR A 10 0.868 -14.161 -7.021 1.00 1.54 H new ATOM 0 HE2 TYR A 10 4.097 -12.113 -5.133 1.00 32.14 H new ATOM 0 HH TYR A 10 3.624 -14.235 -4.749 1.00 72.42 H new ATOM 168 N CYS A 11 -0.951 -6.959 -8.197 1.00 51.35 N ATOM 169 CA CYS A 11 -1.063 -5.534 -8.488 1.00 22.50 C ATOM 170 C CYS A 11 -0.185 -5.151 -9.676 1.00 22.12 C ATOM 171 O CYS A 11 0.975 -4.775 -9.508 1.00 25.44 O ATOM 172 CB CYS A 11 -0.668 -4.710 -7.261 1.00 54.11 C ATOM 173 SG CYS A 11 -1.740 -4.974 -5.812 1.00 55.40 S ATOM 0 H CYS A 11 -1.838 -7.463 -8.208 1.00 51.35 H new ATOM 0 HA CYS A 11 -2.101 -5.320 -8.742 1.00 22.50 H new ATOM 0 HB2 CYS A 11 0.359 -4.953 -6.989 1.00 54.11 H new ATOM 0 HB3 CYS A 11 -0.686 -3.653 -7.525 1.00 54.11 H new ATOM 178 N ASP A 12 -0.747 -5.249 -10.875 1.00 40.54 N ATOM 179 CA ASP A 12 -0.017 -4.911 -12.092 1.00 3.13 C ATOM 180 C ASP A 12 -0.969 -4.425 -13.180 1.00 2.20 C ATOM 181 O ASP A 12 -0.683 -4.549 -14.371 1.00 41.31 O ATOM 182 CB ASP A 12 0.773 -6.122 -12.591 1.00 34.10 C ATOM 183 CG ASP A 12 2.040 -5.726 -13.322 1.00 42.21 C ATOM 184 OD1 ASP A 12 3.050 -5.436 -12.646 1.00 14.10 O ATOM 185 OD2 ASP A 12 2.023 -5.706 -14.570 1.00 61.25 O ATOM 0 H ASP A 12 -1.706 -5.560 -11.031 1.00 40.54 H new ATOM 0 HA ASP A 12 0.678 -4.105 -11.857 1.00 3.13 H new ATOM 0 HB2 ASP A 12 1.030 -6.759 -11.744 1.00 34.10 H new ATOM 0 HB3 ASP A 12 0.144 -6.714 -13.256 1.00 34.10 H new ATOM 190 N LYS A 13 -2.103 -3.872 -12.763 1.00 61.01 N ATOM 191 CA LYS A 13 -3.098 -3.367 -13.701 1.00 14.31 C ATOM 192 C LYS A 13 -3.843 -2.172 -13.113 1.00 21.30 C ATOM 193 O LYS A 13 -4.234 -2.185 -11.945 1.00 73.25 O ATOM 194 CB LYS A 13 -4.092 -4.472 -14.066 1.00 14.51 C ATOM 195 CG LYS A 13 -3.718 -5.236 -15.324 1.00 43.50 C ATOM 196 CD LYS A 13 -4.138 -6.693 -15.237 1.00 74.14 C ATOM 197 CE LYS A 13 -3.443 -7.538 -16.294 1.00 41.30 C ATOM 198 NZ LYS A 13 -3.865 -7.161 -17.671 1.00 41.35 N ATOM 0 H LYS A 13 -2.356 -3.762 -11.781 1.00 61.01 H new ATOM 0 HA LYS A 13 -2.579 -3.041 -14.602 1.00 14.31 H new ATOM 0 HB2 LYS A 13 -4.165 -5.172 -13.234 1.00 14.51 H new ATOM 0 HB3 LYS A 13 -5.080 -4.031 -14.199 1.00 14.51 H new ATOM 0 HG2 LYS A 13 -4.192 -4.771 -16.188 1.00 43.50 H new ATOM 0 HG3 LYS A 13 -2.641 -5.176 -15.481 1.00 43.50 H new ATOM 0 HD2 LYS A 13 -3.903 -7.082 -14.246 1.00 74.14 H new ATOM 0 HD3 LYS A 13 -5.218 -6.769 -15.361 1.00 74.14 H new ATOM 0 HE2 LYS A 13 -2.363 -7.421 -16.200 1.00 41.30 H new ATOM 0 HE3 LYS A 13 -3.666 -8.591 -16.121 1.00 41.30 H new ATOM 0 HZ1 LYS A 13 -3.369 -7.760 -18.362 1.00 41.35 H new ATOM 0 HZ2 LYS A 13 -4.891 -7.297 -17.769 1.00 41.35 H new ATOM 0 HZ3 LYS A 13 -3.629 -6.163 -17.845 1.00 41.35 H new ATOM 212 N CYS A 14 -4.037 -1.142 -13.929 1.00 3.41 N ATOM 213 CA CYS A 14 -4.735 0.061 -13.491 1.00 33.44 C ATOM 214 C CYS A 14 -6.202 0.020 -13.909 1.00 52.43 C ATOM 215 O CYS A 14 -6.838 1.061 -14.081 1.00 1.05 O ATOM 216 CB CYS A 14 -4.062 1.307 -14.070 1.00 32.44 C ATOM 217 SG CYS A 14 -4.323 1.529 -15.859 1.00 22.12 S ATOM 0 H CYS A 14 -3.720 -1.116 -14.898 1.00 3.41 H new ATOM 0 HA CYS A 14 -4.686 0.104 -12.403 1.00 33.44 H new ATOM 0 HB2 CYS A 14 -4.438 2.186 -13.547 1.00 32.44 H new ATOM 0 HB3 CYS A 14 -2.991 1.253 -13.874 1.00 32.44 H new ATOM 222 N ILE A 15 -6.732 -1.187 -14.072 1.00 14.02 N ATOM 223 CA ILE A 15 -8.124 -1.363 -14.469 1.00 2.43 C ATOM 224 C ILE A 15 -8.448 -0.545 -15.714 1.00 44.15 C ATOM 225 O ILE A 15 -9.068 0.516 -15.647 1.00 1.42 O ATOM 226 CB ILE A 15 -9.087 -0.957 -13.338 1.00 34.43 C ATOM 227 CG1 ILE A 15 -8.452 -1.233 -11.973 1.00 43.24 C ATOM 228 CG2 ILE A 15 -10.407 -1.703 -13.473 1.00 42.44 C ATOM 229 CD1 ILE A 15 -9.367 -0.931 -10.808 1.00 54.40 C ATOM 0 H ILE A 15 -6.219 -2.058 -13.935 1.00 14.02 H new ATOM 0 HA ILE A 15 -8.258 -2.422 -14.688 1.00 2.43 H new ATOM 0 HB ILE A 15 -9.285 0.112 -13.417 1.00 34.43 H new ATOM 0 HG12 ILE A 15 -8.151 -2.280 -11.926 1.00 43.24 H new ATOM 0 HG13 ILE A 15 -7.545 -0.636 -11.876 1.00 43.24 H new ATOM 0 HG21 ILE A 15 -11.077 -1.406 -12.667 1.00 42.44 H new ATOM 0 HG22 ILE A 15 -10.865 -1.462 -14.433 1.00 42.44 H new ATOM 0 HG23 ILE A 15 -10.226 -2.776 -13.417 1.00 42.44 H new ATOM 0 HD11 ILE A 15 -8.851 -1.150 -9.873 1.00 54.40 H new ATOM 0 HD12 ILE A 15 -9.648 0.122 -10.829 1.00 54.40 H new ATOM 0 HD13 ILE A 15 -10.263 -1.547 -10.880 1.00 54.40 H new ATOM 241 N PRO A 16 -8.020 -1.050 -16.881 1.00 42.42 N ATOM 242 CA PRO A 16 -8.255 -0.383 -18.166 1.00 23.34 C ATOM 243 C PRO A 16 -9.723 -0.418 -18.577 1.00 4.13 C ATOM 244 O PRO A 16 -10.176 0.411 -19.367 1.00 32.32 O ATOM 245 CB PRO A 16 -7.405 -1.195 -19.147 1.00 13.01 C ATOM 246 CG PRO A 16 -7.288 -2.542 -18.522 1.00 73.30 C ATOM 247 CD PRO A 16 -7.274 -2.310 -17.036 1.00 73.05 C ATOM 0 HA PRO A 16 -7.995 0.675 -18.130 1.00 23.34 H new ATOM 0 HB2 PRO A 16 -7.879 -1.253 -20.127 1.00 13.01 H new ATOM 0 HB3 PRO A 16 -6.425 -0.740 -19.293 1.00 13.01 H new ATOM 0 HG2 PRO A 16 -8.124 -3.179 -18.809 1.00 73.30 H new ATOM 0 HG3 PRO A 16 -6.377 -3.045 -18.847 1.00 73.30 H new ATOM 0 HD2 PRO A 16 -7.751 -3.128 -16.497 1.00 73.05 H new ATOM 0 HD3 PRO A 16 -6.257 -2.225 -16.652 1.00 73.05 H new ATOM 255 N HIS A 17 -10.462 -1.381 -18.036 1.00 25.44 N ATOM 256 CA HIS A 17 -11.880 -1.523 -18.346 1.00 3.22 C ATOM 257 C HIS A 17 -12.600 -0.184 -18.219 1.00 2.33 C ATOM 258 O HIS A 17 -13.129 0.359 -19.189 1.00 71.41 O ATOM 259 CB HIS A 17 -12.526 -2.553 -17.419 1.00 1.43 C ATOM 260 CG HIS A 17 -12.786 -3.872 -18.078 1.00 21.21 C ATOM 261 ND1 HIS A 17 -13.856 -4.679 -17.752 1.00 2.43 N ATOM 262 CD2 HIS A 17 -12.108 -4.524 -19.051 1.00 72.33 C ATOM 263 CE1 HIS A 17 -13.824 -5.770 -18.495 1.00 30.43 C ATOM 264 NE2 HIS A 17 -12.773 -5.701 -19.292 1.00 74.22 N ATOM 0 H HIS A 17 -10.102 -2.075 -17.381 1.00 25.44 H new ATOM 0 HA HIS A 17 -11.969 -1.867 -19.376 1.00 3.22 H new ATOM 0 HB2 HIS A 17 -11.879 -2.709 -16.556 1.00 1.43 H new ATOM 0 HB3 HIS A 17 -13.467 -2.152 -17.044 1.00 1.43 H new ATOM 0 HD2 HIS A 17 -11.211 -4.182 -19.546 1.00 72.33 H new ATOM 0 HE1 HIS A 17 -14.536 -6.581 -18.457 1.00 30.43 H new ATOM 0 HE2 HIS A 17 -12.500 -6.407 -19.975 1.00 74.22 H new ATOM 272 N PRO A 18 -12.622 0.363 -16.994 1.00 71.01 N ATOM 273 CA PRO A 18 -13.274 1.645 -16.711 1.00 74.12 C ATOM 274 C PRO A 18 -12.530 2.823 -17.331 1.00 14.14 C ATOM 275 O PRO A 18 -11.745 3.494 -16.663 1.00 10.24 O ATOM 276 CB PRO A 18 -13.237 1.732 -15.183 1.00 51.45 C ATOM 277 CG PRO A 18 -12.078 0.886 -14.784 1.00 0.22 C ATOM 278 CD PRO A 18 -12.012 -0.228 -15.791 1.00 43.04 C ATOM 0 HA PRO A 18 -14.279 1.693 -17.130 1.00 74.12 H new ATOM 0 HB2 PRO A 18 -13.110 2.761 -14.848 1.00 51.45 H new ATOM 0 HB3 PRO A 18 -14.165 1.366 -14.743 1.00 51.45 H new ATOM 0 HG2 PRO A 18 -11.155 1.465 -14.782 1.00 0.22 H new ATOM 0 HG3 PRO A 18 -12.210 0.493 -13.776 1.00 0.22 H new ATOM 0 HD2 PRO A 18 -10.985 -0.543 -15.975 1.00 43.04 H new ATOM 0 HD3 PRO A 18 -12.560 -1.108 -15.453 1.00 43.04 H new ATOM 286 N GLY A 19 -12.784 3.069 -18.612 1.00 43.45 N ATOM 287 CA GLY A 19 -12.130 4.168 -19.300 1.00 61.50 C ATOM 288 C GLY A 19 -11.543 3.749 -20.633 1.00 44.24 C ATOM 289 O GLY A 19 -11.278 4.589 -21.495 1.00 20.44 O ATOM 0 H GLY A 19 -13.430 2.528 -19.186 1.00 43.45 H new ATOM 0 HA2 GLY A 19 -12.848 4.972 -19.459 1.00 61.50 H new ATOM 0 HA3 GLY A 19 -11.338 4.569 -18.667 1.00 61.50 H new ATOM 293 N CYS A 20 -11.336 2.448 -20.805 1.00 32.20 N ATOM 294 CA CYS A 20 -10.774 1.919 -22.042 1.00 32.33 C ATOM 295 C CYS A 20 -11.270 0.499 -22.301 1.00 20.12 C ATOM 296 O CYS A 20 -11.979 -0.082 -21.479 1.00 74.35 O ATOM 297 CB CYS A 20 -9.246 1.933 -21.979 1.00 44.42 C ATOM 298 SG CYS A 20 -8.479 3.333 -22.858 1.00 20.11 S ATOM 0 H CYS A 20 -11.549 1.740 -20.103 1.00 32.20 H new ATOM 0 HA CYS A 20 -11.103 2.556 -22.863 1.00 32.33 H new ATOM 0 HB2 CYS A 20 -8.936 1.960 -20.934 1.00 44.42 H new ATOM 0 HB3 CYS A 20 -8.867 1.002 -22.400 1.00 44.42 H new ATOM 303 N VAL A 21 -10.891 -0.054 -23.449 1.00 30.13 N ATOM 304 CA VAL A 21 -11.295 -1.406 -23.816 1.00 52.12 C ATOM 305 C VAL A 21 -10.108 -2.362 -23.786 1.00 10.11 C ATOM 306 O VAL A 21 -10.191 -3.454 -23.223 1.00 63.10 O ATOM 307 CB VAL A 21 -11.932 -1.440 -25.218 1.00 42.33 C ATOM 308 CG1 VAL A 21 -12.506 -2.817 -25.511 1.00 34.30 C ATOM 309 CG2 VAL A 21 -13.005 -0.368 -25.342 1.00 23.32 C ATOM 0 H VAL A 21 -10.305 0.413 -24.141 1.00 30.13 H new ATOM 0 HA VAL A 21 -12.034 -1.726 -23.081 1.00 52.12 H new ATOM 0 HB VAL A 21 -11.156 -1.232 -25.955 1.00 42.33 H new ATOM 0 HG11 VAL A 21 -12.952 -2.821 -26.506 1.00 34.30 H new ATOM 0 HG12 VAL A 21 -11.710 -3.560 -25.467 1.00 34.30 H new ATOM 0 HG13 VAL A 21 -13.269 -3.058 -24.771 1.00 34.30 H new ATOM 0 HG21 VAL A 21 -13.444 -0.407 -26.339 1.00 23.32 H new ATOM 0 HG22 VAL A 21 -13.781 -0.542 -24.597 1.00 23.32 H new ATOM 0 HG23 VAL A 21 -12.559 0.613 -25.180 1.00 23.32 H new ATOM 319 N HIS A 22 -9.003 -1.944 -24.395 1.00 1.22 N ATOM 320 CA HIS A 22 -7.797 -2.763 -24.437 1.00 4.22 C ATOM 321 C HIS A 22 -6.546 -1.890 -24.404 1.00 42.20 C ATOM 322 O HIS A 22 -6.633 -0.667 -24.301 1.00 3.02 O ATOM 323 CB HIS A 22 -7.791 -3.636 -25.692 1.00 42.42 C ATOM 324 CG HIS A 22 -9.004 -4.504 -25.824 1.00 13.51 C ATOM 325 ND1 HIS A 22 -9.280 -5.547 -24.965 1.00 52.34 N ATOM 326 CD2 HIS A 22 -10.018 -4.478 -26.720 1.00 53.51 C ATOM 327 CE1 HIS A 22 -10.410 -6.126 -25.329 1.00 15.11 C ATOM 328 NE2 HIS A 22 -10.879 -5.496 -26.391 1.00 1.30 N ATOM 0 H HIS A 22 -8.918 -1.043 -24.866 1.00 1.22 H new ATOM 0 HA HIS A 22 -7.793 -3.406 -23.557 1.00 4.22 H new ATOM 0 HB2 HIS A 22 -7.716 -2.995 -26.570 1.00 42.42 H new ATOM 0 HB3 HIS A 22 -6.902 -4.267 -25.681 1.00 42.42 H new ATOM 0 HD2 HIS A 22 -10.129 -3.785 -27.541 1.00 53.51 H new ATOM 0 HE1 HIS A 22 -10.872 -6.971 -24.841 1.00 15.11 H new ATOM 0 HE2 HIS A 22 -11.740 -5.728 -26.886 1.00 1.30 H new ATOM 336 N GLY A 23 -5.382 -2.527 -24.492 1.00 32.41 N ATOM 337 CA GLY A 23 -4.131 -1.793 -24.469 1.00 64.35 C ATOM 338 C GLY A 23 -3.329 -2.053 -23.210 1.00 2.35 C ATOM 339 O GLY A 23 -3.293 -3.177 -22.709 1.00 61.44 O ATOM 0 H GLY A 23 -5.284 -3.539 -24.579 1.00 32.41 H new ATOM 0 HA2 GLY A 23 -3.535 -2.069 -25.339 1.00 64.35 H new ATOM 0 HA3 GLY A 23 -4.338 -0.726 -24.550 1.00 64.35 H new ATOM 343 N ILE A 24 -2.683 -1.011 -22.696 1.00 70.12 N ATOM 344 CA ILE A 24 -1.878 -1.132 -21.487 1.00 64.44 C ATOM 345 C ILE A 24 -1.868 0.173 -20.700 1.00 1.50 C ATOM 346 O ILE A 24 -2.525 1.144 -21.078 1.00 32.15 O ATOM 347 CB ILE A 24 -0.427 -1.532 -21.815 1.00 42.23 C ATOM 348 CG1 ILE A 24 0.201 -0.516 -22.772 1.00 21.01 C ATOM 349 CG2 ILE A 24 -0.385 -2.929 -22.416 1.00 21.13 C ATOM 350 CD1 ILE A 24 1.663 -0.247 -22.493 1.00 63.11 C ATOM 0 H ILE A 24 -2.702 -0.074 -23.098 1.00 70.12 H new ATOM 0 HA ILE A 24 -2.334 -1.915 -20.881 1.00 64.44 H new ATOM 0 HB ILE A 24 0.150 -1.538 -20.890 1.00 42.23 H new ATOM 0 HG12 ILE A 24 0.095 -0.879 -23.794 1.00 21.01 H new ATOM 0 HG13 ILE A 24 -0.351 0.421 -22.707 1.00 21.01 H new ATOM 0 HG21 ILE A 24 0.647 -3.197 -22.642 1.00 21.13 H new ATOM 0 HG22 ILE A 24 -0.798 -3.644 -21.704 1.00 21.13 H new ATOM 0 HG23 ILE A 24 -0.974 -2.949 -23.333 1.00 21.13 H new ATOM 0 HD11 ILE A 24 2.042 0.482 -23.209 1.00 63.11 H new ATOM 0 HD12 ILE A 24 1.774 0.146 -21.482 1.00 63.11 H new ATOM 0 HD13 ILE A 24 2.228 -1.175 -22.586 1.00 63.11 H new ATOM 362 N CYS A 25 -1.117 0.192 -19.604 1.00 65.42 N ATOM 363 CA CYS A 25 -1.019 1.378 -18.763 1.00 2.21 C ATOM 364 C CYS A 25 0.026 1.184 -17.668 1.00 31.04 C ATOM 365 O CYS A 25 0.273 0.064 -17.223 1.00 32.10 O ATOM 366 CB CYS A 25 -2.377 1.698 -18.136 1.00 54.02 C ATOM 367 SG CYS A 25 -2.887 0.533 -16.832 1.00 75.32 S ATOM 0 H CYS A 25 -0.567 -0.602 -19.277 1.00 65.42 H new ATOM 0 HA CYS A 25 -0.710 2.214 -19.391 1.00 2.21 H new ATOM 0 HB2 CYS A 25 -2.344 2.704 -17.717 1.00 54.02 H new ATOM 0 HB3 CYS A 25 -3.135 1.704 -18.920 1.00 54.02 H new ATOM 372 N ASN A 26 0.636 2.284 -17.238 1.00 33.24 N ATOM 373 CA ASN A 26 1.654 2.235 -16.195 1.00 30.04 C ATOM 374 C ASN A 26 1.200 3.000 -14.955 1.00 31.52 C ATOM 375 O ASN A 26 1.636 2.710 -13.841 1.00 43.13 O ATOM 376 CB ASN A 26 2.972 2.816 -16.712 1.00 34.14 C ATOM 377 CG ASN A 26 2.761 4.029 -17.597 1.00 12.24 C ATOM 378 OD1 ASN A 26 2.674 3.912 -18.819 1.00 41.30 O ATOM 379 ND2 ASN A 26 2.677 5.203 -16.981 1.00 65.00 N ATOM 0 H ASN A 26 0.443 3.220 -17.596 1.00 33.24 H new ATOM 0 HA ASN A 26 1.807 1.191 -15.921 1.00 30.04 H new ATOM 0 HB2 ASN A 26 3.601 3.092 -15.866 1.00 34.14 H new ATOM 0 HB3 ASN A 26 3.509 2.050 -17.272 1.00 34.14 H new ATOM 0 HD21 ASN A 26 2.535 6.055 -17.524 1.00 65.00 H new ATOM 0 HD22 ASN A 26 2.755 5.253 -15.965 1.00 65.00 H new ATOM 386 N GLU A 27 0.321 3.976 -15.157 1.00 71.03 N ATOM 387 CA GLU A 27 -0.192 4.782 -14.056 1.00 22.15 C ATOM 388 C GLU A 27 -1.649 4.437 -13.761 1.00 62.20 C ATOM 389 O GLU A 27 -2.357 3.865 -14.590 1.00 33.24 O ATOM 390 CB GLU A 27 -0.065 6.271 -14.382 1.00 10.52 C ATOM 391 CG GLU A 27 1.093 6.954 -13.672 1.00 74.44 C ATOM 392 CD GLU A 27 0.953 8.463 -13.646 1.00 53.20 C ATOM 393 OE1 GLU A 27 -0.197 8.952 -13.631 1.00 62.44 O ATOM 394 OE2 GLU A 27 1.991 9.156 -13.640 1.00 65.03 O ATOM 0 H GLU A 27 -0.051 4.228 -16.073 1.00 71.03 H new ATOM 0 HA GLU A 27 0.402 4.560 -13.170 1.00 22.15 H new ATOM 0 HB2 GLU A 27 0.059 6.389 -15.458 1.00 10.52 H new ATOM 0 HB3 GLU A 27 -0.993 6.774 -14.111 1.00 10.52 H new ATOM 0 HG2 GLU A 27 1.158 6.581 -12.650 1.00 74.44 H new ATOM 0 HG3 GLU A 27 2.026 6.688 -14.168 1.00 74.44 H new ATOM 401 N PRO A 28 -2.108 4.792 -12.552 1.00 23.23 N ATOM 402 CA PRO A 28 -3.484 4.530 -12.119 1.00 24.01 C ATOM 403 C PRO A 28 -4.499 5.389 -12.865 1.00 31.14 C ATOM 404 O PRO A 28 -4.359 6.610 -12.938 1.00 23.33 O ATOM 405 CB PRO A 28 -3.463 4.895 -10.632 1.00 74.05 C ATOM 406 CG PRO A 28 -2.353 5.879 -10.499 1.00 41.11 C ATOM 407 CD PRO A 28 -1.319 5.477 -11.514 1.00 22.52 C ATOM 0 HA PRO A 28 -3.785 3.501 -12.315 1.00 24.01 H new ATOM 0 HB2 PRO A 28 -4.413 5.325 -10.317 1.00 74.05 H new ATOM 0 HB3 PRO A 28 -3.289 4.016 -10.011 1.00 74.05 H new ATOM 0 HG2 PRO A 28 -2.707 6.893 -10.683 1.00 41.11 H new ATOM 0 HG3 PRO A 28 -1.937 5.864 -9.492 1.00 41.11 H new ATOM 0 HD2 PRO A 28 -0.792 6.343 -11.916 1.00 22.52 H new ATOM 0 HD3 PRO A 28 -0.566 4.818 -11.081 1.00 22.52 H new ATOM 415 N TRP A 29 -5.521 4.744 -13.416 1.00 22.03 N ATOM 416 CA TRP A 29 -6.561 5.450 -14.156 1.00 4.12 C ATOM 417 C TRP A 29 -5.977 6.158 -15.374 1.00 21.34 C ATOM 418 O TRP A 29 -5.886 7.385 -15.404 1.00 71.54 O ATOM 419 CB TRP A 29 -7.262 6.463 -13.249 1.00 42.24 C ATOM 420 CG TRP A 29 -7.653 5.898 -11.918 1.00 31.34 C ATOM 421 CD1 TRP A 29 -7.417 6.450 -10.691 1.00 52.43 C ATOM 422 CD2 TRP A 29 -8.347 4.668 -11.679 1.00 53.51 C ATOM 423 NE1 TRP A 29 -7.923 5.639 -9.705 1.00 30.33 N ATOM 424 CE2 TRP A 29 -8.499 4.540 -10.285 1.00 34.24 C ATOM 425 CE3 TRP A 29 -8.857 3.665 -12.508 1.00 11.24 C ATOM 426 CZ2 TRP A 29 -9.138 3.448 -9.704 1.00 33.35 C ATOM 427 CZ3 TRP A 29 -9.491 2.582 -11.929 1.00 63.13 C ATOM 428 CH2 TRP A 29 -9.628 2.480 -10.538 1.00 43.35 C ATOM 0 H TRP A 29 -5.652 3.734 -13.364 1.00 22.03 H new ATOM 0 HA TRP A 29 -7.290 4.716 -14.501 1.00 4.12 H new ATOM 0 HB2 TRP A 29 -6.603 7.317 -13.094 1.00 42.24 H new ATOM 0 HB3 TRP A 29 -8.154 6.836 -13.754 1.00 42.24 H new ATOM 0 HD1 TRP A 29 -6.907 7.387 -10.521 1.00 52.43 H new ATOM 0 HE1 TRP A 29 -7.877 5.825 -8.703 1.00 30.33 H new ATOM 0 HE3 TRP A 29 -8.758 3.735 -13.581 1.00 11.24 H new ATOM 0 HZ2 TRP A 29 -9.243 3.368 -8.632 1.00 33.35 H new ATOM 0 HZ3 TRP A 29 -9.888 1.800 -12.560 1.00 63.13 H new ATOM 0 HH2 TRP A 29 -10.130 1.621 -10.116 1.00 43.35 H new ATOM 439 N GLN A 30 -5.583 5.377 -16.374 1.00 71.53 N ATOM 440 CA GLN A 30 -5.008 5.930 -17.594 1.00 43.42 C ATOM 441 C GLN A 30 -5.436 5.121 -18.814 1.00 44.21 C ATOM 442 O GLN A 30 -6.141 4.119 -18.691 1.00 42.25 O ATOM 443 CB GLN A 30 -3.481 5.959 -17.496 1.00 74.31 C ATOM 444 CG GLN A 30 -2.928 7.283 -16.995 1.00 55.34 C ATOM 445 CD GLN A 30 -2.613 8.247 -18.122 1.00 53.41 C ATOM 446 OE1 GLN A 30 -3.511 8.718 -18.821 1.00 51.21 O ATOM 447 NE2 GLN A 30 -1.333 8.547 -18.304 1.00 64.15 N ATOM 0 H GLN A 30 -5.651 4.359 -16.363 1.00 71.53 H new ATOM 0 HA GLN A 30 -5.377 6.949 -17.710 1.00 43.42 H new ATOM 0 HB2 GLN A 30 -3.153 5.162 -16.829 1.00 74.31 H new ATOM 0 HB3 GLN A 30 -3.058 5.747 -18.478 1.00 74.31 H new ATOM 0 HG2 GLN A 30 -3.650 7.742 -16.320 1.00 55.34 H new ATOM 0 HG3 GLN A 30 -2.023 7.099 -16.416 1.00 55.34 H new ATOM 0 HE21 GLN A 30 -0.622 8.134 -17.701 1.00 64.15 H new ATOM 0 HE22 GLN A 30 -1.061 9.191 -19.047 1.00 64.15 H new ATOM 456 N CYS A 31 -5.005 5.562 -19.991 1.00 51.43 N ATOM 457 CA CYS A 31 -5.344 4.881 -21.234 1.00 62.55 C ATOM 458 C CYS A 31 -4.201 4.985 -22.241 1.00 33.43 C ATOM 459 O CYS A 31 -3.877 6.073 -22.719 1.00 33.42 O ATOM 460 CB CYS A 31 -6.621 5.472 -21.834 1.00 12.44 C ATOM 461 SG CYS A 31 -8.152 4.658 -21.274 1.00 4.11 S ATOM 0 H CYS A 31 -4.420 6.389 -20.110 1.00 51.43 H new ATOM 0 HA CYS A 31 -5.511 3.828 -21.007 1.00 62.55 H new ATOM 0 HB2 CYS A 31 -6.672 6.531 -21.581 1.00 12.44 H new ATOM 0 HB3 CYS A 31 -6.564 5.406 -22.920 1.00 12.44 H new ATOM 466 N LEU A 32 -3.595 3.846 -22.558 1.00 44.20 N ATOM 467 CA LEU A 32 -2.488 3.808 -23.508 1.00 30.11 C ATOM 468 C LEU A 32 -2.714 2.731 -24.564 1.00 21.31 C ATOM 469 O LEU A 32 -2.576 1.538 -24.289 1.00 55.21 O ATOM 470 CB LEU A 32 -1.170 3.552 -22.775 1.00 61.33 C ATOM 471 CG LEU A 32 -0.848 4.501 -21.620 1.00 74.33 C ATOM 472 CD1 LEU A 32 0.408 4.048 -20.892 1.00 15.54 C ATOM 473 CD2 LEU A 32 -0.688 5.926 -22.130 1.00 23.42 C ATOM 0 H LEU A 32 -3.851 2.937 -22.172 1.00 44.20 H new ATOM 0 HA LEU A 32 -2.436 4.775 -24.008 1.00 30.11 H new ATOM 0 HB2 LEU A 32 -1.185 2.533 -22.388 1.00 61.33 H new ATOM 0 HB3 LEU A 32 -0.358 3.606 -23.500 1.00 61.33 H new ATOM 0 HG LEU A 32 -1.679 4.480 -20.915 1.00 74.33 H new ATOM 0 HD11 LEU A 32 0.622 4.735 -20.073 1.00 15.54 H new ATOM 0 HD12 LEU A 32 0.256 3.045 -20.494 1.00 15.54 H new ATOM 0 HD13 LEU A 32 1.248 4.039 -21.587 1.00 15.54 H new ATOM 0 HD21 LEU A 32 -0.459 6.588 -21.295 1.00 23.42 H new ATOM 0 HD22 LEU A 32 0.124 5.964 -22.856 1.00 23.42 H new ATOM 0 HD23 LEU A 32 -1.614 6.249 -22.605 1.00 23.42 H new ATOM 485 N CYS A 33 -3.059 3.159 -25.774 1.00 31.54 N ATOM 486 CA CYS A 33 -3.302 2.232 -26.872 1.00 74.25 C ATOM 487 C CYS A 33 -2.000 1.882 -27.588 1.00 14.43 C ATOM 488 O CYS A 33 -0.977 2.535 -27.387 1.00 24.20 O ATOM 489 CB CYS A 33 -4.297 2.836 -27.866 1.00 63.21 C ATOM 490 SG CYS A 33 -5.779 3.555 -27.090 1.00 14.22 S ATOM 0 H CYS A 33 -3.176 4.142 -26.018 1.00 31.54 H new ATOM 0 HA CYS A 33 -3.724 1.317 -26.455 1.00 74.25 H new ATOM 0 HB2 CYS A 33 -3.792 3.609 -28.445 1.00 63.21 H new ATOM 0 HB3 CYS A 33 -4.607 2.063 -28.569 1.00 63.21 H new ATOM 495 N GLU A 34 -2.049 0.849 -28.423 1.00 12.04 N ATOM 496 CA GLU A 34 -0.873 0.413 -29.167 1.00 15.11 C ATOM 497 C GLU A 34 -0.942 0.884 -30.617 1.00 2.33 C ATOM 498 O GLU A 34 -1.985 1.340 -31.086 1.00 14.04 O ATOM 499 CB GLU A 34 -0.749 -1.111 -29.120 1.00 20.21 C ATOM 500 CG GLU A 34 0.623 -1.597 -28.682 1.00 53.30 C ATOM 501 CD GLU A 34 0.828 -3.077 -28.940 1.00 55.23 C ATOM 502 OE1 GLU A 34 0.171 -3.615 -29.857 1.00 4.32 O ATOM 503 OE2 GLU A 34 1.643 -3.697 -28.227 1.00 0.15 O ATOM 0 H GLU A 34 -2.889 0.299 -28.601 1.00 12.04 H new ATOM 0 HA GLU A 34 0.006 0.857 -28.700 1.00 15.11 H new ATOM 0 HB2 GLU A 34 -1.501 -1.507 -28.437 1.00 20.21 H new ATOM 0 HB3 GLU A 34 -0.970 -1.516 -30.108 1.00 20.21 H new ATOM 0 HG2 GLU A 34 1.390 -1.030 -29.210 1.00 53.30 H new ATOM 0 HG3 GLU A 34 0.753 -1.396 -27.619 1.00 53.30 H new ATOM 510 N THR A 35 0.179 0.772 -31.323 1.00 20.12 N ATOM 511 CA THR A 35 0.248 1.187 -32.718 1.00 43.40 C ATOM 512 C THR A 35 -0.812 0.481 -33.555 1.00 64.24 C ATOM 513 O THR A 35 -1.232 0.985 -34.596 1.00 3.01 O ATOM 514 CB THR A 35 1.637 0.902 -33.321 1.00 12.11 C ATOM 515 OG1 THR A 35 2.652 1.531 -32.531 1.00 64.40 O ATOM 516 CG2 THR A 35 1.718 1.405 -34.754 1.00 41.22 C ATOM 0 H THR A 35 1.052 0.397 -30.951 1.00 20.12 H new ATOM 0 HA THR A 35 0.065 2.261 -32.737 1.00 43.40 H new ATOM 0 HB THR A 35 1.794 -0.177 -33.322 1.00 12.11 H new ATOM 0 HG1 THR A 35 3.532 1.344 -32.920 1.00 64.40 H new ATOM 0 HG21 THR A 35 2.708 1.193 -35.159 1.00 41.22 H new ATOM 0 HG22 THR A 35 0.963 0.903 -35.359 1.00 41.22 H new ATOM 0 HG23 THR A 35 1.541 2.480 -34.773 1.00 41.22 H new ATOM 524 N ASN A 36 -1.241 -0.689 -33.094 1.00 24.52 N ATOM 525 CA ASN A 36 -2.253 -1.466 -33.801 1.00 44.52 C ATOM 526 C ASN A 36 -3.622 -0.802 -33.692 1.00 41.40 C ATOM 527 O ASN A 36 -4.414 -0.831 -34.634 1.00 42.31 O ATOM 528 CB ASN A 36 -2.317 -2.888 -33.242 1.00 72.32 C ATOM 529 CG ASN A 36 -1.861 -3.926 -34.249 1.00 71.42 C ATOM 530 OD1 ASN A 36 -2.677 -4.538 -34.940 1.00 24.05 O ATOM 531 ND2 ASN A 36 -0.552 -4.130 -34.337 1.00 42.11 N ATOM 0 H ASN A 36 -0.904 -1.120 -32.233 1.00 24.52 H new ATOM 0 HA ASN A 36 -1.973 -1.510 -34.853 1.00 44.52 H new ATOM 0 HB2 ASN A 36 -1.694 -2.953 -32.350 1.00 72.32 H new ATOM 0 HB3 ASN A 36 -3.339 -3.109 -32.934 1.00 72.32 H new ATOM 0 HD21 ASN A 36 -0.186 -4.816 -34.997 1.00 42.11 H new ATOM 0 HD22 ASN A 36 0.088 -3.600 -33.745 1.00 42.11 H new ATOM 538 N TRP A 37 -3.893 -0.204 -32.537 1.00 62.14 N ATOM 539 CA TRP A 37 -5.166 0.468 -32.305 1.00 74.11 C ATOM 540 C TRP A 37 -5.110 1.918 -32.772 1.00 4.33 C ATOM 541 O TRP A 37 -4.157 2.331 -33.431 1.00 5.31 O ATOM 542 CB TRP A 37 -5.534 0.410 -30.821 1.00 44.54 C ATOM 543 CG TRP A 37 -5.377 -0.955 -30.223 1.00 40.22 C ATOM 544 CD1 TRP A 37 -4.218 -1.531 -29.788 1.00 2.34 C ATOM 545 CD2 TRP A 37 -6.414 -1.915 -29.997 1.00 32.32 C ATOM 546 NE1 TRP A 37 -4.472 -2.791 -29.304 1.00 60.50 N ATOM 547 CE2 TRP A 37 -5.812 -3.051 -29.420 1.00 41.23 C ATOM 548 CE3 TRP A 37 -7.793 -1.926 -30.223 1.00 32.12 C ATOM 549 CZ2 TRP A 37 -6.542 -4.183 -29.069 1.00 72.15 C ATOM 550 CZ3 TRP A 37 -8.517 -3.051 -29.874 1.00 45.23 C ATOM 551 CH2 TRP A 37 -7.891 -4.166 -29.302 1.00 64.31 C ATOM 0 H TRP A 37 -3.248 -0.171 -31.747 1.00 62.14 H new ATOM 0 HA TRP A 37 -5.932 -0.050 -32.882 1.00 74.11 H new ATOM 0 HB2 TRP A 37 -4.909 1.114 -30.271 1.00 44.54 H new ATOM 0 HB3 TRP A 37 -6.567 0.737 -30.697 1.00 44.54 H new ATOM 0 HD1 TRP A 37 -3.245 -1.064 -29.820 1.00 2.34 H new ATOM 0 HE1 TRP A 37 -3.776 -3.430 -28.920 1.00 60.50 H new ATOM 0 HE3 TRP A 37 -8.285 -1.071 -30.663 1.00 32.12 H new ATOM 0 HZ2 TRP A 37 -6.061 -5.044 -28.629 1.00 72.15 H new ATOM 0 HZ3 TRP A 37 -9.583 -3.070 -30.045 1.00 45.23 H new ATOM 0 HH2 TRP A 37 -8.484 -5.029 -29.040 1.00 64.31 H new ATOM 562 N GLY A 38 -6.137 2.688 -32.425 1.00 20.00 N ATOM 563 CA GLY A 38 -6.183 4.084 -32.817 1.00 53.43 C ATOM 564 C GLY A 38 -7.541 4.711 -32.570 1.00 52.23 C ATOM 565 O GLY A 38 -8.272 5.018 -33.512 1.00 22.45 O ATOM 0 H GLY A 38 -6.938 2.370 -31.879 1.00 20.00 H new ATOM 0 HA2 GLY A 38 -5.424 4.638 -32.265 1.00 53.43 H new ATOM 0 HA3 GLY A 38 -5.934 4.170 -33.875 1.00 53.43 H new ATOM 569 N GLY A 39 -7.881 4.901 -31.299 1.00 14.20 N ATOM 570 CA GLY A 39 -9.161 5.493 -30.954 1.00 21.21 C ATOM 571 C GLY A 39 -9.137 6.179 -29.603 1.00 4.33 C ATOM 572 O GLY A 39 -8.100 6.689 -29.178 1.00 14.23 O ATOM 0 H GLY A 39 -7.293 4.656 -30.502 1.00 14.20 H new ATOM 0 HA2 GLY A 39 -9.442 6.216 -31.720 1.00 21.21 H new ATOM 0 HA3 GLY A 39 -9.927 4.718 -30.951 1.00 21.21 H new ATOM 576 N GLN A 40 -10.281 6.194 -28.927 1.00 73.44 N ATOM 577 CA GLN A 40 -10.387 6.825 -27.617 1.00 40.34 C ATOM 578 C GLN A 40 -10.306 5.786 -26.504 1.00 3.31 C ATOM 579 O GLN A 40 -9.699 6.027 -25.459 1.00 72.31 O ATOM 580 CB GLN A 40 -11.698 7.606 -27.508 1.00 71.44 C ATOM 581 CG GLN A 40 -11.510 9.057 -27.098 1.00 1.10 C ATOM 582 CD GLN A 40 -12.817 9.736 -26.738 1.00 43.01 C ATOM 583 OE1 GLN A 40 -13.815 9.601 -27.446 1.00 51.31 O ATOM 584 NE2 GLN A 40 -12.817 10.471 -25.632 1.00 53.23 N ATOM 0 H GLN A 40 -11.148 5.776 -29.265 1.00 73.44 H new ATOM 0 HA GLN A 40 -9.551 7.515 -27.506 1.00 40.34 H new ATOM 0 HB2 GLN A 40 -12.212 7.572 -28.469 1.00 71.44 H new ATOM 0 HB3 GLN A 40 -12.345 7.113 -26.783 1.00 71.44 H new ATOM 0 HG2 GLN A 40 -10.833 9.105 -26.245 1.00 1.10 H new ATOM 0 HG3 GLN A 40 -11.034 9.602 -27.913 1.00 1.10 H new ATOM 0 HE21 GLN A 40 -11.966 10.555 -25.075 1.00 53.23 H new ATOM 0 HE22 GLN A 40 -13.668 10.952 -25.339 1.00 53.23 H new ATOM 593 N LEU A 41 -10.920 4.631 -26.733 1.00 53.25 N ATOM 594 CA LEU A 41 -10.918 3.554 -25.749 1.00 50.42 C ATOM 595 C LEU A 41 -10.152 2.342 -26.270 1.00 53.30 C ATOM 596 O LEU A 41 -10.401 1.211 -25.853 1.00 35.12 O ATOM 597 CB LEU A 41 -12.352 3.154 -25.399 1.00 12.01 C ATOM 598 CG LEU A 41 -13.364 4.297 -25.303 1.00 63.33 C ATOM 599 CD1 LEU A 41 -14.769 3.750 -25.104 1.00 1.45 C ATOM 600 CD2 LEU A 41 -12.992 5.245 -24.172 1.00 73.34 C ATOM 0 H LEU A 41 -11.426 4.416 -27.592 1.00 53.25 H new ATOM 0 HA LEU A 41 -10.419 3.917 -24.850 1.00 50.42 H new ATOM 0 HB2 LEU A 41 -12.704 2.446 -26.150 1.00 12.01 H new ATOM 0 HB3 LEU A 41 -12.338 2.627 -24.445 1.00 12.01 H new ATOM 0 HG LEU A 41 -13.343 4.855 -26.239 1.00 63.33 H new ATOM 0 HD11 LEU A 41 -15.476 4.577 -25.038 1.00 1.45 H new ATOM 0 HD12 LEU A 41 -15.034 3.113 -25.948 1.00 1.45 H new ATOM 0 HD13 LEU A 41 -14.806 3.167 -24.184 1.00 1.45 H new ATOM 0 HD21 LEU A 41 -13.723 6.052 -24.118 1.00 73.34 H new ATOM 0 HD22 LEU A 41 -12.984 4.700 -23.228 1.00 73.34 H new ATOM 0 HD23 LEU A 41 -12.003 5.663 -24.358 1.00 73.34 H new ATOM 612 N CYS A 42 -9.218 2.587 -27.183 1.00 21.34 N ATOM 613 CA CYS A 42 -8.414 1.516 -27.760 1.00 4.53 C ATOM 614 C CYS A 42 -9.302 0.397 -28.295 1.00 64.21 C ATOM 615 O CYS A 42 -9.138 -0.767 -27.930 1.00 33.53 O ATOM 616 CB CYS A 42 -7.444 0.959 -26.716 1.00 34.44 C ATOM 617 SG CYS A 42 -6.527 2.235 -25.795 1.00 53.42 S ATOM 0 H CYS A 42 -8.999 3.517 -27.539 1.00 21.34 H new ATOM 0 HA CYS A 42 -7.843 1.931 -28.591 1.00 4.53 H new ATOM 0 HB2 CYS A 42 -8.002 0.346 -26.008 1.00 34.44 H new ATOM 0 HB3 CYS A 42 -6.730 0.302 -27.213 1.00 34.44 H new ATOM 622 N ASP A 43 -10.241 0.758 -29.163 1.00 24.25 N ATOM 623 CA ASP A 43 -11.154 -0.216 -29.750 1.00 0.42 C ATOM 624 C ASP A 43 -10.994 -0.265 -31.266 1.00 52.11 C ATOM 625 O ASP A 43 -11.189 -1.309 -31.888 1.00 63.33 O ATOM 626 CB ASP A 43 -12.600 0.127 -29.388 1.00 20.12 C ATOM 627 CG ASP A 43 -13.602 -0.563 -30.292 1.00 32.30 C ATOM 628 OD1 ASP A 43 -13.834 -1.776 -30.103 1.00 53.53 O ATOM 629 OD2 ASP A 43 -14.154 0.109 -31.189 1.00 22.41 O ATOM 0 H ASP A 43 -10.390 1.717 -29.476 1.00 24.25 H new ATOM 0 HA ASP A 43 -10.909 -1.198 -29.345 1.00 0.42 H new ATOM 0 HB2 ASP A 43 -12.790 -0.160 -28.354 1.00 20.12 H new ATOM 0 HB3 ASP A 43 -12.741 1.206 -29.451 1.00 20.12 H new ATOM 634 N LYS A 44 -10.640 0.872 -31.856 1.00 25.23 N ATOM 635 CA LYS A 44 -10.453 0.960 -33.299 1.00 71.21 C ATOM 636 C LYS A 44 -9.121 1.622 -33.636 1.00 61.23 C ATOM 637 O LYS A 44 -8.409 1.182 -34.540 1.00 55.51 O ATOM 638 CB LYS A 44 -11.601 1.747 -33.935 1.00 71.44 C ATOM 639 CG LYS A 44 -11.894 3.064 -33.239 1.00 55.44 C ATOM 640 CD LYS A 44 -13.020 2.923 -32.228 1.00 63.42 C ATOM 641 CE LYS A 44 -13.904 4.160 -32.201 1.00 72.34 C ATOM 642 NZ LYS A 44 -13.446 5.147 -31.185 1.00 51.22 N ATOM 0 H LYS A 44 -10.477 1.746 -31.356 1.00 25.23 H new ATOM 0 HA LYS A 44 -10.447 -0.053 -33.702 1.00 71.21 H new ATOM 0 HB2 LYS A 44 -11.361 1.943 -34.980 1.00 71.44 H new ATOM 0 HB3 LYS A 44 -12.501 1.132 -33.925 1.00 71.44 H new ATOM 0 HG2 LYS A 44 -10.994 3.418 -32.736 1.00 55.44 H new ATOM 0 HG3 LYS A 44 -12.162 3.817 -33.981 1.00 55.44 H new ATOM 0 HD2 LYS A 44 -13.623 2.049 -32.473 1.00 63.42 H new ATOM 0 HD3 LYS A 44 -12.601 2.753 -31.236 1.00 63.42 H new ATOM 0 HE2 LYS A 44 -13.905 4.627 -33.186 1.00 72.34 H new ATOM 0 HE3 LYS A 44 -14.932 3.867 -31.986 1.00 72.34 H new ATOM 0 HZ1 LYS A 44 -14.074 5.976 -31.198 1.00 51.22 H new ATOM 0 HZ2 LYS A 44 -13.469 4.710 -30.242 1.00 51.22 H new ATOM 0 HZ3 LYS A 44 -12.474 5.446 -31.405 1.00 51.22 H new TER 656 LYS A 44